resumo
Hydroxyapatite (HAP, Ca-10(PO4)(6)(OH)(2)) was studied from first principles approaches using the local density approximation (LDA) method in combination with various quantum-chemical (QM) and molecular mechanical (MM) methods from HypemChem 7.5/8.0. The data then were used for studies of HAP structures, and the interactions of HAP clusters with ionic species such as citrates. Computed data show that HAP can co-exist in different phases at room temperature, as both hexagonal and monoclinic. Special interest is connected with the ordered monoclinic structure, which could reveal piezoelectric properties. Obtained data on HAP interactions with citrates show the formation of differing HAP nanostructure forms, depending upon the concentration of citrate present.
categoria
Materials Science; Physics
autores
Bystrov, VS; Paramonova, EV; Costa, MEV; Santos, C; Almeida, M; Kopyl, S; Dekhtyar, Y; Bystrova, AV; Maevsky, EI; Pullar, RC; Kholkin, AL
nossos autores
Andrei Kholkin
Investigador Principal
Maria Elisabete Jorge Vieira Costa
Colaborador
Maria Margarida Tavares Lopes Almeida
Professor(a) Jubilado(a)
Rob Pullar
Colaborador
Svitlana Kopyl
Investigador
Vladimir Bystrov
Bolseiro de pós-DoutoramentoGrupos
G2 - Materiais Fotónicos, Eletrónicos e Magnéticos
G4 - Materiais Renováveis e Economia Circular
G5 - Materiais Biomiméticos, Biológicos e Vivos
Projectos
Polarization-driven self-assembly of organic and biomaterials (PTDC/CTM/73030/2006)
RMNE-UA-National Network of Electron Microscopy (REDE/1509/RME/2005 )
agradecimentos
VB is thankful to FCT (Portugal) for the partial financial support through his grant SFRH/BPD/22230/2005. SK is thankful to FCT (Portugal) for grant PTDC/EME-MFE/105031/2008, and RCP would like to thank the Ciencia 2008 Program of the Portuguese Science and Technology Foundation (FCT). We also acknowledge FCT projects PTDC/CTM/73030/2006, REDE/1509/RME/2005 and Podi-Trodi EU-Brazil project for partial support.